ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate

C22H28N2O4 — CID 23030294

IUPACethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C
InChIInChI=1S/C22H28N2O4/c1-4-28-22(25)21-16(3)23(14-17-8-6-5-7-9-17)15(2)20(21)18-10-12-19(13-11-18)24(26)27/h10-13,17H,4-9,14H2,1-3H3
InChIKeyWVFUTQGXQMYXGX-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.44
Rot. Bonds6

About ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate

ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate (PubChem CID 23030294) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
PubChem CID23030294
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C
InChIInChI=1S/C22H28N2O4/c1-4-28-22(25)21-16(3)23(14-17-8-6-5-7-9-17)15(2)20(21)18-10-12-19(13-11-18)24(26)27/h10-13,17H,4-9,14H2,1-3H3
InChIKeyWVFUTQGXQMYXGX-UHFFFAOYSA-N
XLogP5.44
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate
CID 691220
methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate
CID 691295
2-(N-benzyl-N-methylamino)ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
CID 3017161
ethyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(4-nitrophenyl)propanoate
CID 3631012
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate
CID 9454677
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate
CID 3435316
Ethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 9929654
Ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030191
Ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57390870

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate (CID 23030294) is ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C.
What is the InChIKey of ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The InChIKey is WVFUTQGXQMYXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-28-22(25)21-16(3)23(14-17-8-6-5-7-9-17)15(2)20(21)18-10-12-19(13-11-18)24(26)27/h10-13,17H,4-9,14H2,1-3H3.
What are the key properties of ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 23030294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).